REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ht2_1_A DATA FIRST_RESID -1 DATA SEQUENCE SXXKRVHRTD VKAEIVREPG AKETTHRKLI DTPDGADRFV LTEFEVSPNG DATA SEQUENCE STPPHFHEWE HEIYVLEGSX GLVLPDQGRT EEVGPGEAIF IPRGEPHGFV DATA SEQUENCE TGPGQTCRFL VVAPCERPPV RNVFLSEDPY EYTQXPEYTS LLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.588 174.600 -0.021 0.000 1.055 -1 S CA 0.000 58.185 58.200 -0.024 0.000 1.107 -1 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 3 R N 3.809 124.309 120.500 -0.001 0.000 2.532 3 R HA 0.632 4.853 4.340 -0.199 0.000 0.297 3 R C -2.146 174.160 176.300 0.011 0.000 0.984 3 R CA -0.620 55.484 56.100 0.006 0.000 0.884 3 R CB 2.031 32.338 30.300 0.012 0.000 1.182 3 R HN 0.434 nan 8.270 nan 0.000 0.442 4 V N 4.297 124.217 119.914 0.011 0.000 2.808 4 V HA 0.329 4.330 4.120 -0.199 0.000 0.308 4 V C -1.142 174.973 176.094 0.035 0.000 1.099 4 V CA -0.798 61.514 62.300 0.021 0.000 0.920 4 V CB 2.029 33.850 31.823 -0.004 0.000 1.014 4 V HN 0.950 nan 8.190 nan 0.000 0.425 5 H N 4.872 123.931 119.070 -0.019 0.000 2.582 5 H HA 0.402 4.839 4.556 -0.198 0.000 0.345 5 H C 1.471 176.784 175.328 -0.024 0.000 1.104 5 H CA 0.502 56.540 56.048 -0.017 0.000 1.390 5 H CB 1.197 30.951 29.762 -0.014 0.000 1.461 5 H HN 0.714 nan 8.280 nan 0.000 0.551 6 R N 1.374 121.583 120.500 -0.485 0.000 2.096 6 R HA -0.188 4.032 4.340 -0.199 0.000 0.240 6 R C 1.534 177.788 176.300 -0.076 0.000 1.139 6 R CA 2.052 57.995 56.100 -0.261 0.000 0.952 6 R CB -1.272 28.845 30.300 -0.306 0.000 0.854 6 R HN 0.699 nan 8.270 nan 0.000 0.436 7 T N -1.690 112.921 114.554 0.094 0.000 3.025 7 T HA -0.070 4.161 4.350 -0.199 0.000 0.270 7 T C 0.882 175.639 174.700 0.094 0.000 1.126 7 T CA 1.274 63.461 62.100 0.146 0.000 1.105 7 T CB -0.142 68.862 68.868 0.226 0.000 0.884 7 T HN 0.271 nan 8.240 nan 0.000 0.522 8 D N 0.775 121.233 120.400 0.097 0.000 2.349 8 D HA 0.208 4.728 4.640 -0.199 0.000 0.214 8 D C -0.149 176.150 176.300 -0.002 0.000 1.063 8 D CA 0.045 54.071 54.000 0.042 0.000 0.847 8 D CB 0.626 41.458 40.800 0.052 0.000 0.933 8 D HN 0.327 nan 8.370 nan 0.000 0.513 9 V N 1.575 121.474 119.914 -0.025 0.000 2.347 9 V HA 0.102 4.103 4.120 -0.199 0.000 0.280 9 V C 0.465 176.515 176.094 -0.073 0.000 1.021 9 V CA -1.110 61.152 62.300 -0.063 0.000 0.847 9 V CB 1.883 33.650 31.823 -0.094 0.000 0.990 9 V HN -0.126 nan 8.190 nan 0.000 0.444 10 K N 3.904 124.262 120.400 -0.071 0.000 2.472 10 K HA 0.348 4.549 4.320 -0.199 0.000 0.280 10 K C 0.356 176.895 176.600 -0.102 0.000 1.028 10 K CA -0.090 56.157 56.287 -0.067 0.000 1.045 10 K CB 0.500 32.967 32.500 -0.054 0.000 0.902 10 K HN 0.849 nan 8.250 nan 0.000 0.478 11 A N 5.104 127.877 122.820 -0.079 0.000 2.409 11 A HA 0.161 4.362 4.320 -0.199 0.000 0.267 11 A C -0.591 176.961 177.584 -0.054 0.000 1.127 11 A CA -0.255 51.730 52.037 -0.086 0.000 0.795 11 A CB 0.325 19.297 19.000 -0.048 0.000 1.061 11 A HN 0.753 nan 8.150 nan 0.000 0.502 12 E N 2.011 122.176 120.200 -0.058 0.000 2.277 12 E HA 0.410 4.640 4.350 -0.199 0.000 0.266 12 E C -0.469 176.233 176.600 0.170 0.000 0.901 12 E CA -0.694 55.726 56.400 0.034 0.000 0.782 12 E CB 1.752 31.455 29.700 0.006 0.000 1.228 12 E HN 0.617 nan 8.360 nan 0.000 0.424 13 I N 1.373 122.023 120.570 0.134 0.000 2.752 13 I HA -0.077 3.974 4.170 -0.199 0.000 0.287 13 I C 0.952 177.147 176.117 0.130 0.000 1.188 13 I CA -0.191 61.186 61.300 0.129 0.000 1.427 13 I CB 0.228 38.286 38.000 0.097 0.000 1.365 13 I HN 0.233 nan 8.210 nan 0.000 0.585 14 V N 4.189 124.127 119.914 0.041 0.000 2.811 14 V HA 0.206 4.207 4.120 -0.199 0.000 0.302 14 V C 1.158 177.250 176.094 -0.003 0.000 1.063 14 V CA -0.271 61.958 62.300 -0.119 0.000 1.088 14 V CB 0.858 32.639 31.823 -0.069 0.000 0.982 14 V HN 0.760 nan 8.190 nan 0.000 0.485 15 R N 0.614 121.109 120.500 -0.009 0.000 2.200 15 R HA 0.113 4.334 4.340 -0.199 0.000 0.208 15 R C 0.942 177.263 176.300 0.034 0.000 1.033 15 R CA 0.384 56.504 56.100 0.034 0.000 1.000 15 R CB 0.083 30.409 30.300 0.044 0.000 0.906 15 R HN 0.926 nan 8.270 nan 0.000 0.462 16 E N 2.597 122.821 120.200 0.041 0.000 2.493 16 E HA -0.004 4.227 4.350 -0.199 0.000 0.255 16 E C -2.217 174.377 176.600 -0.010 0.000 0.999 16 E CA -1.729 54.694 56.400 0.039 0.000 0.934 16 E CB 0.566 30.313 29.700 0.079 0.000 0.940 16 E HN -0.092 nan 8.360 nan 0.000 0.473 17 P HA 0.052 nan 4.420 nan 0.000 0.268 17 P C 0.357 177.525 177.300 -0.220 0.000 1.204 17 P CA 0.807 63.851 63.100 -0.093 0.000 0.768 17 P CB 0.834 32.501 31.700 -0.055 0.000 0.842 18 G N 1.607 110.098 108.800 -0.515 0.000 2.179 18 G HA2 -0.200 3.640 3.960 -0.199 0.000 0.260 18 G HA3 -0.200 3.640 3.960 -0.199 0.000 0.260 18 G C 0.453 175.152 174.900 -0.336 0.000 0.977 18 G CA 0.018 44.574 45.100 -0.907 0.000 0.641 18 G HN 0.861 nan 8.290 nan 0.000 0.533 19 A N 0.199 122.948 122.820 -0.118 0.000 2.425 19 A HA 0.608 4.809 4.320 -0.199 0.000 0.249 19 A C 0.509 178.184 177.584 0.152 0.000 1.084 19 A CA 0.535 52.610 52.037 0.063 0.000 0.781 19 A CB 0.357 19.403 19.000 0.076 0.000 1.019 19 A HN 0.485 nan 8.150 nan 0.000 0.490 20 K N 1.902 122.428 120.400 0.210 0.000 2.345 20 K HA 0.423 4.624 4.320 -0.199 0.000 0.255 20 K C -0.843 175.860 176.600 0.171 0.000 0.934 20 K CA -0.830 55.590 56.287 0.222 0.000 0.801 20 K CB 1.636 34.273 32.500 0.228 0.000 1.137 20 K HN 0.658 nan 8.250 nan 0.000 0.424 21 E N -0.105 120.181 120.200 0.144 0.000 2.476 21 E HA -0.145 4.085 4.350 -0.199 0.000 0.251 21 E C -0.960 175.718 176.600 0.130 0.000 1.130 21 E CA 1.003 57.475 56.400 0.121 0.000 0.736 21 E CB -1.888 27.878 29.700 0.110 0.000 1.298 21 E HN 0.702 nan 8.360 nan 0.000 0.400 22 T N 0.743 115.381 114.554 0.140 0.000 2.840 22 T HA 0.507 4.738 4.350 -0.199 0.000 0.287 22 T C 0.235 175.020 174.700 0.141 0.000 0.991 22 T CA -0.152 62.042 62.100 0.158 0.000 0.964 22 T CB 1.884 70.869 68.868 0.195 0.000 0.954 22 T HN 0.225 nan 8.240 nan 0.000 0.438 23 T N 0.005 114.634 114.554 0.126 0.000 2.926 23 T HA 0.829 5.059 4.350 -0.199 0.000 0.289 23 T C -0.948 173.806 174.700 0.089 0.000 1.054 23 T CA -0.967 61.205 62.100 0.120 0.000 1.015 23 T CB 1.821 70.730 68.868 0.067 0.000 1.167 23 T HN 0.794 nan 8.240 nan 0.000 0.526 24 H N -0.790 118.143 119.070 -0.228 0.000 3.016 24 H HA 0.617 5.055 4.556 -0.197 0.000 0.362 24 H C -1.583 173.535 175.328 -0.351 0.000 1.233 24 H CA -1.386 54.355 56.048 -0.512 0.000 1.124 24 H CB 1.247 30.387 29.762 -1.036 0.000 1.850 24 H HN 0.772 nan 8.280 nan 0.000 0.549 25 R N 1.649 121.871 120.500 -0.463 0.000 2.435 25 R HA 0.312 4.532 4.340 -0.199 0.000 0.308 25 R C -0.688 175.402 176.300 -0.350 0.000 0.975 25 R CA -0.781 55.089 56.100 -0.384 0.000 0.867 25 R CB 2.108 32.269 30.300 -0.231 0.000 1.171 25 R HN 0.469 nan 8.270 nan 0.000 0.470 26 K N 3.796 123.985 120.400 -0.351 0.000 2.294 26 K HA 0.069 4.270 4.320 -0.199 0.000 0.288 26 K C 0.887 177.408 176.600 -0.132 0.000 1.072 26 K CA 0.036 56.201 56.287 -0.204 0.000 0.960 26 K CB 0.584 32.980 32.500 -0.173 0.000 1.043 26 K HN 0.470 nan 8.250 nan 0.000 0.455 27 L N 2.813 123.979 121.223 -0.095 0.000 2.127 27 L HA 0.105 4.326 4.340 -0.199 0.000 0.203 27 L C 0.721 177.565 176.870 -0.044 0.000 1.080 27 L CA 0.832 55.630 54.840 -0.070 0.000 0.768 27 L CB 0.050 42.073 42.059 -0.059 0.000 0.924 27 L HN 0.508 nan 8.230 nan 0.000 0.444 28 I N -0.522 120.034 120.570 -0.023 0.000 2.478 28 I HA 0.326 4.377 4.170 -0.199 0.000 0.287 28 I C -1.255 174.852 176.117 -0.018 0.000 1.042 28 I CA -0.446 60.844 61.300 -0.017 0.000 1.067 28 I CB 2.129 40.131 38.000 0.005 0.000 1.233 28 I HN -0.084 nan 8.210 nan 0.000 0.431 29 D N 1.881 122.260 120.400 -0.036 0.000 2.652 29 D HA 0.258 4.779 4.640 -0.199 0.000 0.285 29 D C 1.014 177.281 176.300 -0.054 0.000 1.173 29 D CA -0.131 53.845 54.000 -0.040 0.000 0.981 29 D CB 1.887 42.661 40.800 -0.043 0.000 1.440 29 D HN 0.569 nan 8.370 nan 0.000 0.485 30 T N -2.263 112.257 114.554 -0.057 0.000 2.803 30 T HA -0.043 4.187 4.350 -0.199 0.000 0.269 30 T C -1.155 173.512 174.700 -0.054 0.000 1.052 30 T CA 1.036 63.098 62.100 -0.063 0.000 1.136 30 T CB -1.057 67.775 68.868 -0.060 0.000 0.864 30 T HN 0.237 nan 8.240 nan 0.000 0.467 31 P HA 0.050 nan 4.420 nan 0.000 0.225 31 P C 0.757 178.032 177.300 -0.042 0.000 1.148 31 P CA 0.873 63.948 63.100 -0.042 0.000 0.779 31 P CB -0.138 31.539 31.700 -0.039 0.000 0.780 32 D N -1.796 118.576 120.400 -0.046 0.000 2.339 32 D HA 0.119 4.640 4.640 -0.199 0.000 0.217 32 D C 1.581 177.850 176.300 -0.052 0.000 1.050 32 D CA 0.867 54.840 54.000 -0.045 0.000 0.856 32 D CB 0.110 40.884 40.800 -0.043 0.000 0.922 32 D HN 0.176 nan 8.370 nan 0.000 0.518 33 G N 0.925 109.690 108.800 -0.060 0.000 2.194 33 G HA2 -0.230 3.611 3.960 -0.199 0.000 0.236 33 G HA3 -0.230 3.611 3.960 -0.199 0.000 0.236 33 G C 0.602 175.442 174.900 -0.099 0.000 0.987 33 G CA 0.002 45.061 45.100 -0.068 0.000 0.635 33 G HN 0.572 nan 8.290 nan 0.000 0.520 34 A N 1.163 123.912 122.820 -0.118 0.000 2.522 34 A HA 0.485 4.686 4.320 -0.199 0.000 0.256 34 A C 1.108 178.589 177.584 -0.172 0.000 1.086 34 A CA 1.245 53.170 52.037 -0.188 0.000 0.763 34 A CB 0.137 19.032 19.000 -0.175 0.000 1.024 34 A HN 0.863 nan 8.150 nan 0.000 0.502 35 D N 1.241 121.518 120.400 -0.206 0.000 2.527 35 D HA 0.099 4.619 4.640 -0.199 0.000 0.224 35 D C 0.987 177.208 176.300 -0.132 0.000 1.217 35 D CA 0.056 53.973 54.000 -0.138 0.000 0.819 35 D CB 0.159 40.900 40.800 -0.099 0.000 1.061 35 D HN 0.624 nan 8.370 nan 0.000 0.515 36 R N -0.607 119.762 120.500 -0.217 0.000 2.562 36 R HA 0.268 4.489 4.340 -0.199 0.000 0.191 36 R C -0.180 176.144 176.300 0.039 0.000 0.835 36 R CA 0.231 56.281 56.100 -0.084 0.000 1.036 36 R CB 0.683 30.969 30.300 -0.023 0.000 1.437 36 R HN 0.133 nan 8.270 nan 0.000 0.654 37 F N 0.402 120.366 119.950 0.023 0.000 2.613 37 F HA 0.734 5.142 4.527 -0.199 0.000 0.314 37 F C -0.473 175.347 175.800 0.034 0.000 1.075 37 F CA -1.666 56.358 58.000 0.039 0.000 0.945 37 F CB 1.158 40.198 39.000 0.067 0.000 1.310 37 F HN -0.235 nan 8.300 nan 0.000 0.467 38 V N 0.267 120.330 119.914 0.249 0.000 3.102 38 V HA 0.871 4.872 4.120 -0.199 0.000 0.312 38 V C -1.966 174.254 176.094 0.211 0.000 1.135 38 V CA -1.087 61.303 62.300 0.148 0.000 1.022 38 V CB 1.886 33.749 31.823 0.066 0.000 1.056 38 V HN 1.058 nan 8.190 nan 0.000 0.436 39 L N 1.772 123.083 121.223 0.146 0.000 2.376 39 L HA 0.883 5.103 4.340 -0.199 0.000 0.275 39 L C -0.299 176.624 176.870 0.088 0.000 0.987 39 L CA 0.388 55.314 54.840 0.144 0.000 0.828 39 L CB 1.874 44.003 42.059 0.117 0.000 1.249 39 L HN 1.030 nan 8.230 nan 0.000 0.409 40 T N 3.605 118.235 114.554 0.127 0.000 2.861 40 T HA 0.395 4.626 4.350 -0.199 0.000 0.287 40 T C -0.995 173.704 174.700 -0.002 0.000 1.003 40 T CA -0.502 61.609 62.100 0.019 0.000 0.977 40 T CB 1.771 70.684 68.868 0.076 0.000 0.996 40 T HN 0.596 nan 8.240 nan 0.000 0.448 41 E N 2.270 122.369 120.200 -0.169 0.000 2.175 41 E HA 0.525 4.756 4.350 -0.199 0.000 0.278 41 E C -1.272 175.097 176.600 -0.384 0.000 0.969 41 E CA -0.544 55.755 56.400 -0.170 0.000 0.796 41 E CB 0.713 30.329 29.700 -0.140 0.000 1.104 41 E HN 0.442 nan 8.360 nan 0.000 0.395 42 F N 2.018 121.666 119.950 -0.503 0.000 2.538 42 F HA 0.386 4.798 4.527 -0.193 0.000 0.325 42 F C 0.117 175.558 175.800 -0.598 0.000 1.066 42 F CA -0.767 56.863 58.000 -0.617 0.000 0.946 42 F CB 2.004 40.373 39.000 -1.052 0.000 1.199 42 F HN 0.425 nan 8.300 nan 0.000 0.473 43 E N 1.301 121.430 120.200 -0.119 0.000 2.263 43 E HA 0.529 4.760 4.350 -0.199 0.000 0.268 43 E C -1.975 174.678 176.600 0.089 0.000 0.884 43 E CA -0.588 55.800 56.400 -0.019 0.000 0.766 43 E CB 1.934 31.634 29.700 -0.001 0.000 1.196 43 E HN 0.398 nan 8.360 nan 0.000 0.416 44 V N 3.694 123.707 119.914 0.164 0.000 2.333 44 V HA 0.287 4.288 4.120 -0.199 0.000 0.274 44 V C 0.235 176.409 176.094 0.133 0.000 1.028 44 V CA -0.518 61.888 62.300 0.177 0.000 0.851 44 V CB 1.137 33.099 31.823 0.230 0.000 1.000 44 V HN 0.679 nan 8.190 nan 0.000 0.456 45 S N 6.444 122.210 115.700 0.110 0.000 2.634 45 S HA 0.381 4.732 4.470 -0.199 0.000 0.261 45 S C -2.283 172.369 174.600 0.087 0.000 1.271 45 S CA -0.770 57.482 58.200 0.087 0.000 0.985 45 S CB 0.774 64.018 63.200 0.074 0.000 0.968 45 S HN 0.557 nan 8.310 nan 0.000 0.568 46 P HA 0.102 nan 4.420 nan 0.000 0.267 46 P C -0.270 177.072 177.300 0.069 0.000 1.200 46 P CA 0.337 63.475 63.100 0.065 0.000 0.772 46 P CB 0.154 31.884 31.700 0.049 0.000 0.855 47 N N -1.075 117.667 118.700 0.070 0.000 2.747 47 N HA -0.136 4.485 4.740 -0.199 0.000 0.249 47 N C 0.364 175.932 175.510 0.097 0.000 1.107 47 N CA 1.371 54.464 53.050 0.071 0.000 0.707 47 N CB -1.746 36.772 38.487 0.052 0.000 1.054 47 N HN 0.622 nan 8.380 nan 0.000 0.555 48 G N -0.585 108.287 108.800 0.119 0.000 2.461 48 G HA2 0.741 4.582 3.960 -0.199 0.000 0.329 48 G HA3 0.741 4.582 3.960 -0.199 0.000 0.329 48 G C -0.125 174.891 174.900 0.192 0.000 1.170 48 G CA 0.380 45.572 45.100 0.153 0.000 0.935 48 G HN 0.543 nan 8.290 nan 0.000 0.492 49 S N -1.282 114.554 115.700 0.227 0.000 2.578 49 S HA 0.753 5.104 4.470 -0.199 0.000 0.272 49 S C -0.648 174.113 174.600 0.269 0.000 1.145 49 S CA -0.357 58.014 58.200 0.285 0.000 0.835 49 S CB 1.553 64.966 63.200 0.354 0.000 1.104 49 S HN 1.447 nan 8.310 nan 0.000 0.458 50 T N -1.064 113.611 114.554 0.201 0.000 2.907 50 T HA 0.783 5.013 4.350 -0.199 0.000 0.292 50 T C -3.331 171.191 174.700 -0.297 0.000 1.043 50 T CA -2.306 59.810 62.100 0.026 0.000 1.003 50 T CB 1.554 70.447 68.868 0.042 0.000 1.084 50 T HN 0.508 nan 8.240 nan 0.000 0.483 51 P HA 0.294 nan 4.420 nan 0.000 0.271 51 P C -2.688 174.217 177.300 -0.658 0.000 1.233 51 P CA -1.352 61.063 63.100 -1.141 0.000 0.764 51 P CB -0.603 30.612 31.700 -0.809 0.000 0.825 52 P HA -0.013 nan 4.420 nan 0.000 0.262 52 P C -0.161 176.975 177.300 -0.274 0.000 1.182 52 P CA 0.861 63.764 63.100 -0.328 0.000 0.761 52 P CB -0.012 31.680 31.700 -0.013 0.000 0.795 53 H N 1.003 119.850 119.070 -0.371 0.000 2.966 53 H HA 0.742 5.183 4.556 -0.191 0.000 0.330 53 H C -1.263 173.865 175.328 -0.334 0.000 1.292 53 H CA -1.249 54.613 56.048 -0.309 0.000 1.127 53 H CB 1.551 31.141 29.762 -0.286 0.000 1.863 53 H HN 0.345 nan 8.280 nan 0.000 0.543 54 F N -0.587 119.236 119.950 -0.211 0.000 2.613 54 F HA 0.655 5.060 4.527 -0.203 0.000 0.310 54 F C -1.558 174.029 175.800 -0.355 0.000 1.085 54 F CA -0.935 56.844 58.000 -0.368 0.000 0.945 54 F CB 1.876 40.720 39.000 -0.260 0.000 1.298 54 F HN 0.958 nan 8.300 nan 0.000 0.455 55 H N -1.518 117.414 119.070 -0.231 0.000 3.042 55 H HA 0.447 4.884 4.556 -0.198 0.000 0.346 55 H C -1.343 173.835 175.328 -0.251 0.000 1.294 55 H CA -1.124 54.696 56.048 -0.380 0.000 1.141 55 H CB 1.135 30.445 29.762 -0.753 0.000 1.872 55 H HN 0.508 nan 8.280 nan 0.000 0.541 56 E N 2.148 122.405 120.200 0.095 0.000 2.422 56 E HA 0.077 4.308 4.350 -0.199 0.000 0.267 56 E C -0.857 175.934 176.600 0.318 0.000 1.466 56 E CA -0.095 56.397 56.400 0.152 0.000 1.767 56 E CB -0.280 29.509 29.700 0.147 0.000 1.471 56 E HN 0.558 nan 8.360 nan 0.000 0.446 57 W N 1.300 122.671 121.300 0.119 0.000 3.405 57 W HA 0.275 4.820 4.660 -0.191 0.000 0.329 57 W C -0.084 176.444 176.519 0.014 0.000 1.142 57 W CA -0.947 56.437 57.345 0.065 0.000 1.235 57 W CB -0.019 29.446 29.460 0.009 0.000 1.341 57 W HN -0.145 nan 8.180 nan 0.000 0.481 58 E N 2.965 123.235 120.200 0.117 0.000 2.390 58 E HA 0.143 4.374 4.350 -0.199 0.000 0.261 58 E C -0.816 175.742 176.600 -0.070 0.000 1.076 58 E CA 0.110 56.458 56.400 -0.087 0.000 0.905 58 E CB 1.166 30.898 29.700 0.054 0.000 0.984 58 E HN 0.416 nan 8.360 nan 0.000 0.427 59 H N 1.069 120.093 119.070 -0.077 0.000 2.457 59 H HA 0.365 4.801 4.556 -0.200 0.000 0.335 59 H C -0.468 174.909 175.328 0.081 0.000 1.115 59 H CA -0.511 55.564 56.048 0.046 0.000 1.219 59 H CB 1.292 31.025 29.762 -0.049 0.000 1.471 59 H HN 0.504 nan 8.280 nan 0.000 0.491 60 E N 3.194 123.599 120.200 0.342 0.000 2.176 60 E HA 0.464 4.695 4.350 -0.199 0.000 0.267 60 E C -0.361 176.401 176.600 0.270 0.000 0.893 60 E CA -0.425 56.159 56.400 0.305 0.000 0.761 60 E CB 2.224 32.092 29.700 0.280 0.000 1.133 60 E HN 0.398 nan 8.360 nan 0.000 0.409 61 I N 2.621 123.329 120.570 0.230 0.000 2.608 61 I HA 0.366 4.417 4.170 -0.199 0.000 0.295 61 I C -1.309 174.952 176.117 0.240 0.000 1.049 61 I CA -1.072 60.359 61.300 0.219 0.000 1.063 61 I CB 1.624 39.679 38.000 0.092 0.000 1.248 61 I HN 0.536 nan 8.210 nan 0.000 0.424 62 Y N 5.534 125.922 120.300 0.147 0.000 2.346 62 Y HA 0.533 4.965 4.550 -0.196 0.000 0.332 62 Y C -0.999 174.985 175.900 0.140 0.000 0.985 62 Y CA -0.757 57.411 58.100 0.113 0.000 1.112 62 Y CB 1.613 40.132 38.460 0.099 0.000 1.170 62 Y HN 0.207 nan 8.280 nan 0.000 0.447 63 V N 8.327 128.106 119.914 -0.225 0.000 2.408 63 V HA 0.101 4.101 4.120 -0.199 0.000 0.267 63 V C 0.737 176.821 176.094 -0.017 0.000 1.047 63 V CA 0.120 62.393 62.300 -0.045 0.000 0.937 63 V CB 0.892 32.641 31.823 -0.123 0.000 0.999 63 V HN 0.950 nan 8.190 nan 0.000 0.472 64 L N 2.624 123.954 121.223 0.178 0.000 2.168 64 L HA 0.297 4.518 4.340 -0.199 0.000 0.203 64 L C 0.829 177.770 176.870 0.119 0.000 1.078 64 L CA 0.798 55.762 54.840 0.206 0.000 0.780 64 L CB 0.210 42.388 42.059 0.198 0.000 0.939 64 L HN 0.643 nan 8.230 nan 0.000 0.451 65 E N -1.352 118.907 120.200 0.099 0.000 2.372 65 E HA 0.511 4.742 4.350 -0.199 0.000 0.279 65 E C -0.281 176.361 176.600 0.069 0.000 0.946 65 E CA 0.196 56.640 56.400 0.073 0.000 0.769 65 E CB 1.631 31.373 29.700 0.071 0.000 1.230 65 E HN 0.200 nan 8.360 nan 0.000 0.442 66 G N 1.731 110.561 108.800 0.050 0.000 2.642 66 G HA2 0.103 3.944 3.960 -0.199 0.000 0.231 66 G HA3 0.103 3.944 3.960 -0.199 0.000 0.231 66 G C -0.326 174.593 174.900 0.031 0.000 1.338 66 G CA 0.049 45.176 45.100 0.045 0.000 0.883 66 G HN 1.602 nan 8.290 nan 0.000 0.570 70 L N 3.480 124.713 121.223 0.017 0.000 2.312 70 L HA 0.557 4.778 4.340 -0.199 0.000 0.287 70 L C 0.222 177.045 176.870 -0.078 0.000 1.091 70 L CA -0.608 54.214 54.840 -0.029 0.000 0.846 70 L CB 0.924 42.965 42.059 -0.030 0.000 1.219 70 L HN 0.328 nan 8.230 nan 0.000 0.439 71 V N 7.089 126.938 119.914 -0.108 0.000 2.479 71 V HA 0.101 4.102 4.120 -0.199 0.000 0.281 71 V C 0.458 176.496 176.094 -0.094 0.000 1.031 71 V CA 0.040 62.290 62.300 -0.084 0.000 1.038 71 V CB 0.597 32.403 31.823 -0.029 0.000 0.981 71 V HN 0.557 nan 8.190 nan 0.000 0.478 72 L N 7.637 128.819 121.223 -0.068 0.000 2.457 72 L HA 0.315 4.536 4.340 -0.199 0.000 0.252 72 L C -1.741 175.094 176.870 -0.058 0.000 1.132 72 L CA -1.332 53.467 54.840 -0.069 0.000 0.938 72 L CB 1.626 43.645 42.059 -0.068 0.000 1.246 72 L HN 0.430 nan 8.230 nan 0.000 0.476 73 P HA -0.155 nan 4.420 nan 0.000 0.216 73 P C 0.671 177.920 177.300 -0.086 0.000 1.150 73 P CA 1.203 64.272 63.100 -0.050 0.000 0.843 73 P CB 0.312 31.951 31.700 -0.101 0.000 0.787 74 D N -1.417 118.913 120.400 -0.117 0.000 2.363 74 D HA -0.050 4.470 4.640 -0.199 0.000 0.220 74 D C 1.352 177.602 176.300 -0.083 0.000 0.994 74 D CA 0.758 54.687 54.000 -0.119 0.000 0.890 74 D CB -0.189 40.519 40.800 -0.152 0.000 0.906 74 D HN 0.349 nan 8.370 nan 0.000 0.530 75 Q N -0.936 118.823 119.800 -0.068 0.000 2.179 75 Q HA 0.267 4.487 4.340 -0.199 0.000 0.213 75 Q C 0.864 176.839 176.000 -0.043 0.000 0.833 75 Q CA 0.018 55.789 55.803 -0.053 0.000 0.990 75 Q CB 1.257 29.964 28.738 -0.051 0.000 1.132 75 Q HN 0.124 nan 8.270 nan 0.000 0.493 76 G N 3.089 111.866 108.800 -0.038 0.000 2.321 76 G HA2 -0.338 3.502 3.960 -0.199 0.000 0.287 76 G HA3 -0.338 3.502 3.960 -0.199 0.000 0.287 76 G C 0.062 174.943 174.900 -0.032 0.000 1.018 76 G CA 1.239 46.324 45.100 -0.025 0.000 0.855 76 G HN 0.435 nan 8.290 nan 0.000 0.507 77 R N -2.542 117.934 120.500 -0.040 0.000 2.733 77 R HA 0.732 4.952 4.340 -0.199 0.000 0.272 77 R C -1.363 174.902 176.300 -0.057 0.000 1.029 77 R CA -0.756 55.315 56.100 -0.048 0.000 0.888 77 R CB 0.663 30.939 30.300 -0.041 0.000 1.251 77 R HN 0.074 nan 8.270 nan 0.000 0.464 78 T N 1.012 115.530 114.554 -0.060 0.000 2.812 78 T HA 0.262 4.493 4.350 -0.199 0.000 0.282 78 T C -1.266 173.407 174.700 -0.045 0.000 0.990 78 T CA -0.485 61.580 62.100 -0.059 0.000 0.960 78 T CB 1.551 70.376 68.868 -0.071 0.000 0.948 78 T HN 0.563 nan 8.240 nan 0.000 0.438 79 E N 2.430 122.606 120.200 -0.041 0.000 2.151 79 E HA 0.266 4.497 4.350 -0.199 0.000 0.275 79 E C -0.356 176.227 176.600 -0.028 0.000 0.936 79 E CA -0.647 55.733 56.400 -0.034 0.000 0.777 79 E CB 0.896 30.575 29.700 -0.036 0.000 1.108 79 E HN 0.595 nan 8.360 nan 0.000 0.401 80 E N 3.451 123.636 120.200 -0.025 0.000 2.344 80 E HA 0.297 4.528 4.350 -0.199 0.000 0.270 80 E C -0.661 175.921 176.600 -0.030 0.000 1.021 80 E CA -0.574 55.813 56.400 -0.022 0.000 0.887 80 E CB 0.712 30.402 29.700 -0.017 0.000 0.997 80 E HN 0.408 nan 8.360 nan 0.000 0.429 81 V N 1.180 121.071 119.914 -0.038 0.000 2.864 81 V HA 0.981 4.982 4.120 -0.199 0.000 0.314 81 V C 0.116 176.176 176.094 -0.058 0.000 1.073 81 V CA -0.167 62.098 62.300 -0.058 0.000 0.956 81 V CB 1.650 33.423 31.823 -0.083 0.000 1.023 81 V HN 0.728 nan 8.190 nan 0.000 0.435 82 G N 1.388 110.147 108.800 -0.068 0.000 2.788 82 G HA2 0.778 4.619 3.960 -0.199 0.000 0.293 82 G HA3 0.778 4.619 3.960 -0.199 0.000 0.293 82 G C -3.425 171.428 174.900 -0.079 0.000 1.392 82 G CA -1.619 43.450 45.100 -0.053 0.000 0.810 82 G HN 0.661 nan 8.290 nan 0.000 0.508 83 P HA 0.326 nan 4.420 nan 0.000 0.268 83 P C 0.858 178.087 177.300 -0.118 0.000 1.205 83 P CA 1.506 64.567 63.100 -0.065 0.000 0.771 83 P CB 1.123 32.820 31.700 -0.005 0.000 0.858 84 G N 1.060 109.716 108.800 -0.241 0.000 2.179 84 G HA2 -0.233 3.607 3.960 -0.199 0.000 0.260 84 G HA3 -0.233 3.607 3.960 -0.199 0.000 0.260 84 G C -0.174 174.488 174.900 -0.397 0.000 0.977 84 G CA -0.255 44.677 45.100 -0.279 0.000 0.641 84 G HN 0.576 nan 8.290 nan 0.000 0.533 85 E N 0.559 120.504 120.200 -0.426 0.000 2.174 85 E HA 0.609 4.839 4.350 -0.199 0.000 0.282 85 E C 0.400 176.800 176.600 -0.333 0.000 0.992 85 E CA 0.061 56.290 56.400 -0.286 0.000 0.803 85 E CB 1.490 31.090 29.700 -0.166 0.000 1.090 85 E HN 0.580 nan 8.360 nan 0.000 0.396 86 A N 4.121 126.862 122.820 -0.132 0.000 2.301 86 A HA 0.553 4.754 4.320 -0.199 0.000 0.312 86 A C -0.414 177.194 177.584 0.040 0.000 1.182 86 A CA -0.471 51.581 52.037 0.025 0.000 0.826 86 A CB 0.244 19.333 19.000 0.147 0.000 1.134 86 A HN 0.619 nan 8.150 nan 0.000 0.501 87 I N 2.242 122.856 120.570 0.074 0.000 2.447 87 I HA 0.276 4.326 4.170 -0.199 0.000 0.287 87 I C -1.039 175.175 176.117 0.160 0.000 1.023 87 I CA -0.256 61.090 61.300 0.076 0.000 1.083 87 I CB 1.715 39.720 38.000 0.008 0.000 1.245 87 I HN 0.678 nan 8.210 nan 0.000 0.434 88 F N 8.187 128.148 119.950 0.018 0.000 2.410 88 F HA 0.616 5.026 4.527 -0.195 0.000 0.349 88 F C -0.528 175.267 175.800 -0.008 0.000 1.117 88 F CA -0.645 57.369 58.000 0.022 0.000 1.104 88 F CB 0.688 39.697 39.000 0.015 0.000 1.122 88 F HN 0.205 nan 8.300 nan 0.000 0.483 89 I N 9.050 129.212 120.570 -0.681 0.000 2.382 89 I HA 0.310 4.361 4.170 -0.199 0.000 0.285 89 I C -2.209 173.328 176.117 -0.967 0.000 1.007 89 I CA -2.144 58.755 61.300 -0.668 0.000 1.142 89 I CB 1.431 39.147 38.000 -0.474 0.000 1.289 89 I HN 0.422 nan 8.210 nan 0.000 0.453 90 P HA 0.123 nan 4.420 nan 0.000 0.272 90 P C -0.535 176.559 177.300 -0.342 0.000 1.240 90 P CA -0.476 62.271 63.100 -0.589 0.000 0.791 90 P CB 0.550 32.140 31.700 -0.184 0.000 0.978 91 R N 0.378 120.769 120.500 -0.180 0.000 2.504 91 R HA 0.195 4.416 4.340 -0.199 0.000 0.291 91 R C 1.416 177.650 176.300 -0.110 0.000 0.974 91 R CA 1.393 57.420 56.100 -0.121 0.000 1.077 91 R CB -0.947 29.351 30.300 -0.004 0.000 0.926 91 R HN 0.925 nan 8.270 nan 0.000 0.407 92 G N 2.126 110.858 108.800 -0.114 0.000 2.213 92 G HA2 -0.299 3.541 3.960 -0.199 0.000 0.236 92 G HA3 -0.299 3.541 3.960 -0.199 0.000 0.236 92 G C 0.000 174.839 174.900 -0.103 0.000 0.991 92 G CA 0.211 45.296 45.100 -0.026 0.000 0.629 92 G HN 0.566 nan 8.290 nan 0.000 0.517 93 E N 2.433 122.551 120.200 -0.138 0.000 2.223 93 E HA 0.545 4.776 4.350 -0.199 0.000 0.282 93 E C -2.210 174.377 176.600 -0.022 0.000 1.046 93 E CA -2.126 54.194 56.400 -0.135 0.000 0.857 93 E CB 0.874 30.481 29.700 -0.155 0.000 1.055 93 E HN 0.242 nan 8.360 nan 0.000 0.409 94 P HA 0.146 nan 4.420 nan 0.000 0.271 94 P C -1.193 176.086 177.300 -0.035 0.000 1.216 94 P CA 0.241 63.297 63.100 -0.073 0.000 0.776 94 P CB 0.495 32.077 31.700 -0.197 0.000 0.881 95 H N -0.007 118.957 119.070 -0.177 0.000 3.068 95 H HA 0.752 5.186 4.556 -0.203 0.000 0.342 95 H C -1.178 173.858 175.328 -0.486 0.000 1.284 95 H CA -1.072 54.786 56.048 -0.317 0.000 1.181 95 H CB 1.145 30.700 29.762 -0.346 0.000 1.898 95 H HN 0.626 nan 8.280 nan 0.000 0.540 96 G N 0.539 109.002 108.800 -0.562 0.000 2.660 96 G HA2 0.524 4.365 3.960 -0.199 0.000 0.290 96 G HA3 0.524 4.365 3.960 -0.199 0.000 0.290 96 G C -2.220 172.252 174.900 -0.712 0.000 1.432 96 G CA -0.856 43.841 45.100 -0.672 0.000 0.807 96 G HN 0.295 nan 8.290 nan 0.000 0.485 97 F N -0.782 119.147 119.950 -0.034 0.000 2.561 97 F HA 0.846 5.257 4.527 -0.192 0.000 0.321 97 F C 0.169 176.011 175.800 0.071 0.000 1.065 97 F CA -1.094 56.896 58.000 -0.016 0.000 0.934 97 F CB 2.488 41.464 39.000 -0.040 0.000 1.215 97 F HN 0.409 nan 8.300 nan 0.000 0.471 98 V N 0.935 121.003 119.914 0.256 0.000 3.077 98 V HA 0.785 4.785 4.120 -0.199 0.000 0.299 98 V C -1.360 174.822 176.094 0.146 0.000 1.276 98 V CA -0.400 62.022 62.300 0.204 0.000 0.993 98 V CB 2.587 34.517 31.823 0.180 0.000 1.076 98 V HN 0.960 nan 8.190 nan 0.000 0.434 99 T N 2.081 116.714 114.554 0.132 0.000 2.909 99 T HA 0.833 5.064 4.350 -0.199 0.000 0.299 99 T C 0.064 174.812 174.700 0.079 0.000 1.073 99 T CA -0.016 62.141 62.100 0.096 0.000 0.999 99 T CB 1.625 70.553 68.868 0.100 0.000 1.098 99 T HN 1.249 nan 8.240 nan 0.000 0.477 100 G N 1.190 110.024 108.800 0.056 0.000 2.531 100 G HA2 0.684 4.524 3.960 -0.199 0.000 0.281 100 G HA3 0.684 4.524 3.960 -0.199 0.000 0.281 100 G C -2.817 172.108 174.900 0.041 0.000 1.382 100 G CA -1.927 43.199 45.100 0.044 0.000 1.045 100 G HN 0.654 nan 8.290 nan 0.000 0.533 101 P HA 0.227 nan 4.420 nan 0.000 0.268 101 P C 0.817 178.134 177.300 0.028 0.000 1.205 101 P CA 1.301 64.418 63.100 0.029 0.000 0.771 101 P CB 1.010 32.723 31.700 0.021 0.000 0.858 102 G N 1.036 109.854 108.800 0.029 0.000 2.189 102 G HA2 -0.302 3.539 3.960 -0.199 0.000 0.267 102 G HA3 -0.302 3.539 3.960 -0.199 0.000 0.267 102 G C 0.137 175.057 174.900 0.033 0.000 0.975 102 G CA 0.107 45.224 45.100 0.028 0.000 0.644 102 G HN 0.668 nan 8.290 nan 0.000 0.537 103 Q N 0.702 120.526 119.800 0.040 0.000 2.348 103 Q HA 0.603 4.824 4.340 -0.199 0.000 0.265 103 Q C -0.719 175.315 176.000 0.057 0.000 0.998 103 Q CA -0.281 55.549 55.803 0.044 0.000 0.831 103 Q CB 1.124 29.887 28.738 0.042 0.000 1.251 103 Q HN 0.216 nan 8.270 nan 0.000 0.456 104 T N 2.101 116.690 114.554 0.058 0.000 2.908 104 T HA 0.551 4.782 4.350 -0.199 0.000 0.290 104 T C -1.466 173.284 174.700 0.083 0.000 1.034 104 T CA -0.477 61.667 62.100 0.072 0.000 1.010 104 T CB 1.515 70.420 68.868 0.062 0.000 1.068 104 T HN 0.685 nan 8.240 nan 0.000 0.481 105 C N 2.835 122.204 119.300 0.116 0.000 2.701 105 C HA 0.718 5.059 4.460 -0.199 0.000 0.336 105 C C -0.764 174.354 174.990 0.213 0.000 1.123 105 C CA -0.733 58.378 59.018 0.155 0.000 1.326 105 C CB 0.739 28.570 27.740 0.153 0.000 1.833 105 C HN 1.001 nan 8.230 nan 0.000 0.473 106 R N 4.306 124.917 120.500 0.186 0.000 2.437 106 R HA 0.800 5.021 4.340 -0.199 0.000 0.310 106 R C -1.410 175.025 176.300 0.225 0.000 0.955 106 R CA -0.312 55.861 56.100 0.122 0.000 0.851 106 R CB 1.048 31.385 30.300 0.062 0.000 1.161 106 R HN 0.752 nan 8.270 nan 0.000 0.446 107 F N 2.027 122.006 119.950 0.049 0.000 2.641 107 F HA 0.461 4.874 4.527 -0.191 0.000 0.308 107 F C -1.756 174.124 175.800 0.133 0.000 1.105 107 F CA -1.326 56.709 58.000 0.057 0.000 0.964 107 F CB 1.117 40.084 39.000 -0.054 0.000 1.294 107 F HN 0.167 nan 8.300 nan 0.000 0.442 108 L N 3.325 124.734 121.223 0.310 0.000 2.350 108 L HA 0.715 4.936 4.340 -0.199 0.000 0.275 108 L C -0.605 176.479 176.870 0.356 0.000 1.099 108 L CA -1.184 53.810 54.840 0.258 0.000 0.808 108 L CB 1.598 43.791 42.059 0.224 0.000 1.149 108 L HN 0.591 nan 8.230 nan 0.000 0.442 109 V N 3.723 123.852 119.914 0.360 0.000 2.487 109 V HA 0.363 4.364 4.120 -0.199 0.000 0.298 109 V C -0.129 176.182 176.094 0.361 0.000 1.028 109 V CA -0.659 61.870 62.300 0.382 0.000 0.860 109 V CB 2.245 34.309 31.823 0.401 0.000 0.991 109 V HN 0.397 nan 8.190 nan 0.000 0.427 110 V N 4.178 124.294 119.914 0.336 0.000 2.394 110 V HA 0.867 4.868 4.120 -0.199 0.000 0.282 110 V C 0.383 176.700 176.094 0.373 0.000 1.031 110 V CA -0.160 62.321 62.300 0.302 0.000 0.881 110 V CB 1.349 33.295 31.823 0.205 0.000 0.982 110 V HN 1.033 nan 8.190 nan 0.000 0.451 111 A N 7.352 130.386 122.820 0.356 0.000 2.469 111 A HA 1.006 5.207 4.320 -0.199 0.000 0.299 111 A C -2.929 174.804 177.584 0.249 0.000 1.098 111 A CA -1.879 50.371 52.037 0.356 0.000 0.737 111 A CB 2.105 21.309 19.000 0.340 0.000 1.312 111 A HN 0.585 nan 8.150 nan 0.000 0.414 112 P HA 0.225 nan 4.420 nan 0.000 0.274 112 P C 0.581 177.865 177.300 -0.028 0.000 1.246 112 P CA -0.360 62.811 63.100 0.119 0.000 0.795 112 P CB 0.620 32.385 31.700 0.109 0.000 1.006 113 C N -0.518 118.767 119.300 -0.025 0.000 2.440 113 C HA -0.030 4.311 4.460 -0.199 0.000 0.278 113 C C 1.123 176.023 174.990 -0.151 0.000 1.295 113 C CA 0.885 59.852 59.018 -0.085 0.000 1.738 113 C CB -1.107 26.594 27.740 -0.064 0.000 1.987 113 C HN 0.506 nan 8.230 nan 0.000 0.492 114 E N 1.580 121.698 120.200 -0.136 0.000 2.089 114 E HA 0.306 4.537 4.350 -0.199 0.000 0.284 114 E C -0.283 176.138 176.600 -0.300 0.000 1.023 114 E CA 0.245 56.548 56.400 -0.162 0.000 0.819 114 E CB 0.371 30.027 29.700 -0.073 0.000 1.076 114 E HN 0.522 nan 8.360 nan 0.000 0.396 115 R N 3.670 123.894 120.500 -0.460 0.000 2.513 115 R HA 0.284 4.505 4.340 -0.199 0.000 0.283 115 R C -2.233 173.810 176.300 -0.428 0.000 1.535 115 R CA -1.568 53.944 56.100 -0.981 0.000 1.315 115 R CB 1.380 30.787 30.300 -1.488 0.000 1.163 115 R HN 0.302 nan 8.270 nan 0.000 0.573 116 P HA 0.139 nan 4.420 nan 0.000 0.270 116 P C -2.517 174.886 177.300 0.171 0.000 1.223 116 P CA -1.382 61.760 63.100 0.069 0.000 0.785 116 P CB -0.051 31.720 31.700 0.118 0.000 0.923 117 P HA 0.001 nan 4.420 nan 0.000 0.269 117 P C -0.167 177.142 177.300 0.014 0.000 1.209 117 P CA -0.149 62.979 63.100 0.047 0.000 0.776 117 P CB 0.119 31.817 31.700 -0.003 0.000 0.876 118 V N 1.258 121.140 119.914 -0.053 0.000 2.953 118 V HA 0.427 4.428 4.120 -0.199 0.000 0.304 118 V C 0.114 176.034 176.094 -0.291 0.000 1.073 118 V CA -0.529 61.640 62.300 -0.218 0.000 1.064 118 V CB 0.607 32.178 31.823 -0.420 0.000 1.047 118 V HN 0.345 nan 8.190 nan 0.000 0.478 119 R N 2.616 122.795 120.500 -0.535 0.000 2.445 119 R HA 0.475 4.696 4.340 -0.199 0.000 0.308 119 R C -0.822 175.152 176.300 -0.543 0.000 0.961 119 R CA -0.721 54.982 56.100 -0.662 0.000 0.862 119 R CB 1.083 30.646 30.300 -1.229 0.000 1.144 119 R HN 0.789 nan 8.270 nan 0.000 0.447 120 N N 1.318 119.863 118.700 -0.259 0.000 2.514 120 N HA 0.025 4.646 4.740 -0.199 0.000 0.277 120 N C 1.157 176.639 175.510 -0.047 0.000 1.126 120 N CA -0.178 52.802 53.050 -0.116 0.000 0.978 120 N CB 1.664 40.111 38.487 -0.068 0.000 1.106 120 N HN 0.284 nan 8.380 nan 0.000 0.461 121 V N 1.638 121.519 119.914 -0.056 0.000 2.358 121 V HA -0.104 3.897 4.120 -0.199 0.000 0.246 121 V C 0.366 176.192 176.094 -0.445 0.000 1.047 121 V CA 1.432 63.585 62.300 -0.244 0.000 1.035 121 V CB -0.424 31.077 31.823 -0.538 0.000 0.658 121 V HN 0.468 nan 8.190 nan 0.000 0.452 122 F N 0.328 120.284 119.950 0.010 0.000 2.361 122 F HA 0.544 4.937 4.527 -0.224 0.000 0.364 122 F C -0.079 175.728 175.800 0.011 0.000 1.117 122 F CA -0.612 57.402 58.000 0.023 0.000 1.071 122 F CB 0.462 39.486 39.000 0.040 0.000 1.188 122 F HN -0.108 nan 8.300 nan 0.000 0.464 123 L N 3.996 125.311 121.223 0.154 0.000 2.305 123 L HA 0.674 4.894 4.340 -0.199 0.000 0.281 123 L C 0.036 176.967 176.870 0.102 0.000 1.085 123 L CA -0.284 54.611 54.840 0.092 0.000 0.813 123 L CB 1.205 43.297 42.059 0.055 0.000 1.157 123 L HN 0.776 nan 8.230 nan 0.000 0.436 124 S N 0.165 115.912 115.700 0.078 0.000 2.558 124 S HA 0.203 4.553 4.470 -0.199 0.000 0.277 124 S C 0.065 174.699 174.600 0.056 0.000 1.143 124 S CA -0.922 57.321 58.200 0.072 0.000 0.865 124 S CB 1.528 64.781 63.200 0.089 0.000 1.102 124 S HN 0.665 nan 8.310 nan 0.000 0.454 125 E N 0.587 120.817 120.200 0.049 0.000 2.047 125 E HA -0.130 4.100 4.350 -0.199 0.000 0.191 125 E C 0.028 176.661 176.600 0.056 0.000 0.987 125 E CA 1.253 57.680 56.400 0.044 0.000 0.799 125 E CB -0.000 29.723 29.700 0.039 0.000 0.752 125 E HN 0.700 nan 8.360 nan 0.000 0.449 126 D N 0.515 120.956 120.400 0.069 0.000 2.338 126 D HA -0.010 4.510 4.640 -0.199 0.000 0.255 126 D C -1.709 174.656 176.300 0.109 0.000 1.237 126 D CA -2.047 52.013 54.000 0.100 0.000 0.883 126 D CB 1.208 42.067 40.800 0.098 0.000 1.087 126 D HN -0.060 nan 8.370 nan 0.000 0.485 127 P HA -0.117 nan 4.420 nan 0.000 0.230 127 P C 0.571 177.884 177.300 0.023 0.000 1.158 127 P CA 0.745 63.855 63.100 0.017 0.000 0.769 127 P CB -0.022 31.628 31.700 -0.084 0.000 0.807 128 Y N -0.005 120.349 120.300 0.090 0.000 2.511 128 Y HA 0.101 4.529 4.550 -0.203 0.000 0.279 128 Y C 2.583 178.363 175.900 -0.198 0.000 1.157 128 Y CA 0.285 58.364 58.100 -0.036 0.000 1.300 128 Y CB -0.403 38.008 38.460 -0.081 0.000 1.052 128 Y HN 0.006 nan 8.280 nan 0.000 0.529 129 E N 0.442 120.685 120.200 0.071 0.000 2.160 129 E HA -0.280 3.950 4.350 -0.199 0.000 0.195 129 E C 1.789 178.317 176.600 -0.121 0.000 0.991 129 E CA 1.587 57.979 56.400 -0.014 0.000 0.810 129 E CB -0.286 29.439 29.700 0.040 0.000 0.742 129 E HN 0.752 nan 8.360 nan 0.000 0.466 130 Y N 0.148 120.329 120.300 -0.198 0.000 2.181 130 Y HA -0.267 4.151 4.550 -0.221 0.000 0.284 130 Y C 2.388 177.955 175.900 -0.555 0.000 1.179 130 Y CA 1.633 59.453 58.100 -0.466 0.000 1.179 130 Y CB -1.525 36.611 38.460 -0.539 0.000 0.973 130 Y HN 0.022 nan 8.280 nan 0.000 0.519 131 T N -1.000 112.936 114.554 -1.030 0.000 2.929 131 T HA -0.143 4.087 4.350 -0.199 0.000 0.271 131 T C 0.777 175.368 174.700 -0.181 0.000 1.085 131 T CA 0.812 62.548 62.100 -0.608 0.000 1.125 131 T CB -0.504 68.039 68.868 -0.543 0.000 0.874 131 T HN 0.789 nan 8.240 nan 0.000 0.494 135 E N -0.284 119.935 120.200 0.031 0.000 2.085 135 E HA -0.189 4.041 4.350 -0.199 0.000 0.194 135 E C 1.823 178.487 176.600 0.106 0.000 0.994 135 E CA 1.452 57.926 56.400 0.123 0.000 0.801 135 E CB -0.393 29.494 29.700 0.312 0.000 0.743 135 E HN 0.552 nan 8.360 nan 0.000 0.453 136 Y N 1.240 121.364 120.300 -0.292 0.000 2.153 136 Y HA -0.198 4.360 4.550 0.013 0.000 0.289 136 Y C 2.531 178.375 175.900 -0.092 0.000 1.127 136 Y CA 2.016 59.943 58.100 -0.288 0.000 1.131 136 Y CB -0.770 37.336 38.460 -0.589 0.000 0.995 136 Y HN 0.157 nan 8.280 nan 0.000 0.505 137 T N -1.829 112.650 114.554 -0.125 0.000 2.849 137 T HA -0.217 4.013 4.350 -0.199 0.000 0.270 137 T C 2.045 176.647 174.700 -0.163 0.000 1.066 137 T CA 1.602 63.599 62.100 -0.172 0.000 1.130 137 T CB -1.119 67.722 68.868 -0.045 0.000 0.864 137 T HN 0.487 nan 8.240 nan 0.000 0.481 138 S N 1.740 117.378 115.700 -0.102 0.000 2.428 138 S HA 0.096 4.446 4.470 -0.199 0.000 0.230 138 S C 2.060 176.608 174.600 -0.088 0.000 1.014 138 S CA 0.490 58.648 58.200 -0.070 0.000 0.957 138 S CB -0.885 62.300 63.200 -0.025 0.000 0.784 138 S HN 0.558 nan 8.310 nan 0.000 0.499 139 L N 0.697 121.847 121.223 -0.123 0.000 2.141 139 L HA 0.044 4.264 4.340 -0.199 0.000 0.209 139 L C 2.292 179.063 176.870 -0.166 0.000 1.094 139 L CA 0.951 55.717 54.840 -0.123 0.000 0.763 139 L CB -0.645 41.348 42.059 -0.109 0.000 0.908 139 L HN 0.331 nan 8.230 nan 0.000 0.437 140 L N -0.825 120.252 121.223 -0.243 0.000 2.465 140 L HA -0.035 4.185 4.340 -0.199 0.000 0.224 140 L C 0.290 177.093 176.870 -0.111 0.000 1.145 140 L CA 0.170 54.893 54.840 -0.195 0.000 0.834 140 L CB -0.446 41.473 42.059 -0.234 0.000 0.944 140 L HN 0.282 nan 8.230 nan 0.000 0.451 141 E N 0.000 120.143 120.200 -0.095 0.000 2.725 141 E HA 0.000 4.231 4.350 -0.199 0.000 0.291 141 E CA 0.000 56.363 56.400 -0.062 0.000 0.976 141 E CB 0.000 29.671 29.700 -0.048 0.000 0.812 141 E HN 0.000 nan 8.360 nan 0.000 0.440